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4-Bromo-1-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-3,5-dimethyl-1H-pyrazole
Cc1c(c(n(n1)Cn2c(c(c(n2)C)Br)C)C)[N+](=O)[O-]
InChI=1S/C11H14BrN5O2/c1-6-10(12)8(3)15(13-6)5-16-9(4)11(17(18)19)7(2)14-16/h5H2,1-4H3
WUDOEEMGHKNHBP-UHFFFAOYSA-N
CSID:12539713, http://www.chemspider.com/Chemical-Structure.12539713.html (accessed 15:47, May 23, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 407.31 (Adapted Stein & Brown method) Melting Pt (deg C): 169.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.79E-007 (Modified Grain method) Subcooled liquid VP: 5.52E-006 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5.434 log Kow used: 3.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 112.68 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.96E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.422E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.28 (KowWin est) Log Kaw used: -8.096 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.376 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3946 Biowin2 (Non-Linear Model) : 0.0285 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8690 (months ) Biowin4 (Primary Survey Model) : 2.8383 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0697 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8391 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000736 Pa (5.52E-006 mm Hg) Log Koa (Koawin est ): 11.376 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00408 Octanol/air (Koa) model: 0.0583 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.128 Mackay model : 0.246 Octanol/air (Koa) model: 0.824 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 73.4780 E-12 cm3/molecule-sec Half-Life = 0.146 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.747 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.187 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 567.2 Log Koc: 2.754 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.823 (BCF = 66.48) log Kow used: 3.28 (estimated) Volatilization from Water: Henry LC: 1.96E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.411E+006 hours (2.255E+005 days) Half-Life from Model Lake : 5.903E+007 hours (2.46E+006 days) Removal In Wastewater Treatment: Total removal: 8.91 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.76 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00113 3.49 1000 Water 9.75 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 0.483 1.3e+004 0 Persistence Time: 2.75e+003 hr
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